1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol

C43H42N6O — CID 160928659

About 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol

1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol (PubChem CID 160928659) has the molecular formula C43H42N6O and a molecular weight of 658.85 g/mol. Its IUPAC name is 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol.

Molecular Properties

• Compound Name: 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol
• PubChem CID: 160928659
• Molecular Formula: C43H42N6O
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.34
• IUPAC Name: 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol
• SMILES: CCCc1nc(C(C)O)c(CC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H42N6O/c1-4-17-40-44-41(31(3)50)39(5-2)48(40)30-32-26-28-33(29-27-32)37-24-15-16-25-38(37)42-45-46-47-49(42)43(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,31,50H,4-5,17,30H2,1-3H3
• InChIKey: SSYUVVMFDOWHCB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol?

The IUPAC name of 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol (CID 160928659) is 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol.

What is the SMILES notation for 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol?

The canonical SMILES for 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol is CCCc1nc(C(C)O)c(CC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol?

The InChIKey is SSYUVVMFDOWHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N6O/c1-4-17-40-44-41(31(3)50)39(5-2)48(40)30-32-26-28-33(29-27-32)37-24-15-16-25-38(37)42-45-46-47-49(42)43(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,31,50H,4-5,17,30H2,1-3H3.

What are the key properties of 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol?

1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol has a molecular weight of 658.85 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethyl-2-propyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethanol is sourced from PubChem (CID 160928659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).